Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.
Compound
| ID: | 174 | |
|---|---|---|
| Name: | 3-hydroxy-4-methyl-1-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one | |
| Description: | IUPAC names and InChI codes were generated with InstantJChem Original name was: 1,2,4-triazolidine-3,5-dione,4-methyl-1-phenyl | |
| Labels: | ||
| CAS: | 14500-23-3 | |
| InChi Code: | InChI=1S/C9H9N3O2/c1-11-8(13)10-12(9(11)14)7-5-3-2-4-6-7/h2-6H,1H3,(H,10,13) |
Properties
M19.logSw: Water solubility as log(Sw) [log(mg/L)]
| Value | Source or prediction |
|---|---|
| 2.301 |
experimental value |
| 3.2247 |
Tab2.Model_19: (B)TAZ solubility in water (Training set) |